52202779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 16 16 17 18 19 19 20 20 21 21 22 23 23 23 10 18 17 23 11 15 7 11 30 13 15 34 8 9 24 10 25 26 27 28 29 12 15 16 33 14 31 32 17 19 18 35 20 36 21 37 22 38 22 39 40 41 42 43 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 7 5 9 8 24 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 3.7182 -1.7244 1.9751 -0.8625 1.5444 -0.5603 2.8687 3.1226 3.0508 2.9528 1.2447 2.161 -1.9 -2.7778 -0.1904 2.4592 -2.6491 3.4118 -3.7303 -3.4729 -4.5541 -4.4255 -1.662 3.5922 2.4344 4.1407 4.0576 2.9057 2.3274 0.7957 -1.8307 -2.3204 1.4563 0.1269 2.0322 3.9439 -3.8415 -3.4305 -5.2954 -5.0674 -1.3662 -2.594 -0.8771 -1.1097 -1.9874 3.0214 3.1765 1.3207 0.9174 1.1778 -0.2611 2.1658 -1.2843 2.2238 -2.4016 0.6083 0.1652 2.1635 -2.9487 -1.1127 -2.1266 1.0474 -1.5086 0.6517 -0.6263 -3.2725 1.4324 -0.5122 -0.3487 2.0909 3.1965 1.9808 0.7565 -0.1781 1.4913 -2.7761 0.1687 -3.8311 -2.1279 2.047 -2.4836 1.3387 -0.9332 -3.2021 -3.8316 -3.8375 -0.5877 -0.5359 -0.9749 -0.7237 0.585 -1.286 1.1432 1.6194 2.2912 0.5217 -0.4092 0.3915 -1.7279 -0.5933 -0.8341 -0.8793 -0.0496 -1.4352 -0.0835 1.0041 0.9703 1.5141 0.0796 0.3581 2.437 2.0179 2.7152 1.9493 3.0932 0.9777 -2.4879 -2.224 1.12 -1.2952 -1.3335 -2.3752 -0.4953 1.477 1.3677 2.3348 1.1319 -0.0563 -0.4338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031C8D1B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.2575 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17842548824033401232 10616163 171 17975416024925618171 117890 22 18408599270915935443 12156800 1 16543621786867273475 12422481 6 18268403859822290552 12553582 1 18408037403420880044 12596599 1 18041000674215949449 12633257 1 18341878676487096210 12712778 12 17326029773575337234 12714826 92 17458904838773173621 12892183 10 18131070480583021697 13402501 40 18267306439042318294 13533116 47 18202280342797841623 13583140 156 17631725110164897713 13726171 33 17970079854921529996 14178342 30 18125434469440186779 15003188 3 18057902254877879231 15635459 17 18338500968065623350 15664445 248 16733846326742081749 1813 80 17240489113042057549 23559900 14 18409737252803438149 445580 2 18123748656470149229 5282274 181 18338515368985575562 5283178 26 18059303045450090758 6287921 2 18125166175739888562 6823239 73 18261404368098442786 70634741 139 17907028271029040390 7097593 13 18192719058233691469 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439.89 8.3 3.97 1.71 3.92 0.22 0.37 1.99 2.99 -2.4 -0.75 -0.62 -0.57 1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 919.535 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.4 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 102 72 19 88 54 136 28 93 82 112 44 42 86 91 80 51 92 10 119 2 84 110 78 46 128 3 99 105 6 108 97 103 33 57 21 56 124 37 27 25 117 133 23 98 77 50 68 9 123 5 79 48 118 73 69 90 31 45 116 58 12 104 74 15 55 70 120 63 32 131 26 39 94 81 34 127 132 126 87 89 75 61 138 14 38 83 140 4 52 137 13 139 129 115 85 47 125 71 100 59 113 16 122 40 107 130 121 8 41 43 20 60 101 11 95 76 35 62 96 18 17 114 53 49 65 30 66 135 24 7 134 111 106 64 22 36 67 109 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.28 10 -0.04 11 0.63 12 -0.15 13 0.44 14 -0.14 15 0.63 16 -0.15 17 0.08 18 -0.01 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 3 -0.57 30 0.37 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.73 6 -0.73 7 0.3 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 10 12 16 18 rings 6 14 17 19 20 21 22 rings 23 1 1 0 0 0 0 0 1 4